[4-methyl-5-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 677568
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)c2c(c3nnn[nH]3)cccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H22N8O2/c1-25-15(19-20-16(25)11-27)10-12-6-8-26(9-7-12)18(28)14-5-3-2-4-13(14)17-21-23-24-22-17/h2-5,12,27H,6-11H2,1H3,(H,21,22,23,24)
• InChIKey: DNMPJWRTZBECKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [4-methyl-5-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-yl]methanol
• 别名: [4-methyl-5-({1-[2-(1H-tetrazol-5-yl)benzoyl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 4.134552
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6056855
• LogD (pH = 7.4): -2.0187325
• Log P: -0.5283065
• 摩尔折射率: 117.3146 cm^3
• 极化性: 38.554745 Å^3
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.05
• LOG S: -1.55
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 5